Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.192,.8669,1.4124;-2.0252,-2.1385,-.8874;4.1873,-2.0145,-.8745;-.5011,-2.8052,-1.0097;.0936,-2.0617,-1.244;1.4523,.6589,.9396;1.6698,1.5088,.5165;-.296,-2.9866,-.0716;.5048,.7374,1.195;-2.8897,-1.6772,-.7252;-3.5309,-2.1074,-1.2986;3.3526,-2.4747,-.7543;3.1114,-2.309,.1857;-1.8703,.7657,-1.2756;-2.3337,-.0955,-1.1729;-1.0276,.541,-1.6742;-.0242,-3.0089,1.7157;-.1614,-3.8828,2.0929;-.8298,-2.4829,1.9493;2.5148,-1.8319,1.7648;2.2759,-.9159,1.5467;1.653,-2.2858,1.8218;-2.2518,-1.5542,2.1342;-1.9109,-.6442,2.0099;-2.6825,-1.7446,1.287;1.5993,2.9957,-.5991;1.6486,2.5191,-1.4629;2.2953,3.6602,-.6191;-1.0428,3.7787,-.7848;-.0877,3.5771,-.7088;-1.4327,2.9546,-1.0987;1.5173,1.5535,-2.8764;.6037,1.7292,-3.128;1.4868,.6637,-2.4652;1.3355,-.7779,-1.4497;1.3034,-.297,-.5944;2.1128,-1.3708,-1.3479;-1.8207,3.4769,1.8326;-1.5637,3.6779,.9063;-1.4352,.8398,.4607;-2.7822,3.48,1.8137;-1.4322,1.7798,1.6957; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1291.6322777204 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.218e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.192,.8669,1.4124;-2.0252,-2.1385,-.8874;4.1873,-2.0145,-.8745;-.5011,-2.8052,-1.0097;.0936,-2.0617,-1.244;1.4523,.6589,.9396;1.6698,1.5088,.5165;-.296,-2.9866,-.0716;.5048,.7374,1.195;-2.8897,-1.6772,-.7252;-3.5309,-2.1074,-1.2986;3.3526,-2.4747,-.7543;3.1114,-2.309,.1857;-1.8703,.7657,-1.2756;-2.3337,-.0955,-1.1729;-1.0276,.541,-1.6742;-.0242,-3.0089,1.7157;-.1614,-3.8828,2.0929;-.8298,-2.4829,1.9493;2.5148,-1.8319,1.7648;2.2759,-.9159,1.5467;1.653,-2.2858,1.8218;-2.2518,-1.5542,2.1342;-1.9109,-.6442,2.0099;-2.6825,-1.7446,1.287;1.5993,2.9957,-.5991;1.6486,2.5191,-1.4629;2.2953,3.6602,-.6191;-1.0428,3.7787,-.7848;-.0877,3.5771,-.7088;-1.4327,2.9546,-1.0987;1.5173,1.5535,-2.8764;.6037,1.7292,-3.128;1.4868,.6637,-2.4652;1.3355,-.7779,-1.4497;1.3034,-.297,-.5944;2.1128,-1.3708,-1.3479;-1.8207,3.4769,1.8326;-1.5637,3.6779,.9063;-1.4352,.8398,.4607;-2.7822,3.48,1.8137;-1.4322,1.7798,1.6957; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3012 GEPOL Volume 1610.4572 GEPOL Surface-area 1254.3383 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04930595 1291.63227772 -2359.68158367 -4047.18673074 1687.50514707 -0.10250351 -2129.34648050 1061.29717455 2.00636215 70.000023800509 70.000023800509 140.000047601017 -70.150764809611 -6.263841549067 -76.414606358677 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.9159 24.3290 24.4960 24.6529 25.0661 25.1074 25.1443 25.3977 25.4809 25.5606 25.9722 26.0660 26.4682 26.6062 26.9125 27.0320 27.4120 27.5367 27.6670 27.9570 28.0935 28.4283 28.5457 28.6098 29.3101 29.4954 29.7052 29.8112 30.0260 30.3242 30.6940 30.8900 31.1421 31.2314 31.3380 31.6762 31.8348 31.9138 32.3911 32.8806 33.2144 33.2647 33.3419 33.4979 33.5829 33.9957 34.1243 34.3550 34.7930 35.3575 35.7949 36.6823 37.3232 37.5200 37.8737 38.3942 39.0175 39.3742 39.7749 40.7278 40.8757 46.2767 46.9271 47.2396 47.8706 48.1076 48.1509 48.1933 48.2327 48.3129 48.3220 48.3936 48.4013 48.4481 48.5077 48.5217 48.5587 48.5781 48.6375 48.6527 48.7016 48.7439 48.8055 48.8093 48.8431 48.8778 48.9099 49.0210 49.0511 49.0943 49.1375 49.1959 49.2604 49.3038 49.4435 49.5054 49.8036 50.0300 50.3875 50.6599 50.9872 51.6086 51.8553 52.7951 53.0678 53.1542 53.2092 53.4995 53.8863 53.9427 54.1285 54.4065 54.5863 54.6883 55.3334 55.5041 56.8206 67.5830 67.9481 68.1039 68.5372 68.6264 69.1178 69.2912 69.6349 69.6972 70.1061 70.1837 70.5914 71.2822 71.8131 73.9394 74.1534 74.4133 74.4328 74.5994 74.6610 74.9096 75.0705 75.3547 75.4271 75.5125 75.5861 75.6686 75.8846 686.7504 687.6815 689.2905 691.1536 691.7395 692.7597 693.9592 694.4136 694.6952 695.2528 695.5788 696.4400 697.0023 697.3538 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.932429 0.467509 0.457746 -0.949112 0.455301 -0.936722 0.459289 0.451715 0.463905 -0.908109 0.465311 -0.915759 0.455737 -0.911142 0.468008 0.456462 -0.898260 0.468295 0.468365 -0.940056 0.456539 0.455366 -0.929630 0.461823 0.448549 -0.896823 0.468559 0.470103 -0.922441 0.458724 0.451097 -0.909538 0.463502 0.466711 -0.928637 0.456510 0.459826 -0.911628 0.456962 0.456875 0.458962 0.462536 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9324 0.5325 0.5423 8.9491 0.5447 8.9367 0.5407 0.5483 0.5361 8.9081 0.5347 8.9158 0.5443 8.9111 0.5320 0.5435 8.8983 0.5317 0.5316 8.9401 0.5435 0.5446 8.9296 0.5382 0.5515 8.8968 0.5314 0.5299 8.9224 0.5413 0.5489 8.9095 0.5365 0.5333 8.9286 0.5435 0.5402 8.9116 0.5430 0.5431 0.5410 0.5375 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9324 0.4675 0.4577 -0.9491 0.4553 -0.9367 0.4593 0.4517 0.4639 -0.9081 0.4653 -0.9158 0.4557 -0.9111 0.4680 0.4565 -0.8983 0.4683 0.4684 -0.9401 0.4565 0.4554 -0.9296 0.4618 0.4485 -0.8968 0.4686 0.4701 -0.9224 0.4587 0.4511 -0.9095 0.4635 0.4667 -0.9286 0.4565 0.4598 -0.9116 0.4570 0.4569 0.4590 0.4625 1.6588 0.8076 0.7749 1.5950 0.8174 1.6412 0.8107 0.8204 0.8098 1.6693 0.7691 1.6249 0.8207 1.6471 0.8064 0.7855 1.6872 0.7650 0.8076 1.6053 0.8107 0.8141 1.6199 0.8093 0.8143 1.6916 0.8048 0.7645 1.6191 0.8144 0.7998 1.6412 0.7710 0.8055 1.6625 0.8176 0.8160 1.6326 0.8179 0.8164 0.7738 0.8149 1.6588 0.8076 0.7749 1.5950 0.8174 1.6412 0.8107 0.8204 0.8098 1.6693 0.7691 1.6249 0.8207 1.6471 0.8064 0.7855 1.6872 0.7650 0.8076 1.6053 0.8107 0.8141 1.6199 0.8093 0.8143 1.6916 0.8048 0.7645 1.6191 0.8144 0.7998 1.6412 0.7710 0.8055 1.6625 0.8176 0.8160 1.6326 0.8179 0.8164 0.7738 0.8149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1579 0.1334 0.6555 0.6502 0.1818 0.6196 0.7763 0.6785 0.6834 0.1383 0.6857 0.6508 0.1023 0.1479 0.1208 0.1353 0.7666 0.1540 0.6581 0.1594 0.1612 0.6497 0.7595 0.1510 0.7638 0.6284 0.1206 0.1757 0.7047 0.6943 0.6776 0.7227 0.6325 0.7624 0.1380 0.1677 0.6764 0.7492 0.1537 0.7678 0.6655 0.1394 0.6586 0.6545 0.6634 0.7750 0.1635 0 8 0 23 0 39 0 41 1 3 1 9 2 11 3 4 3 7 4 34 5 6 5 8 5 20 5 35 6 25 7 16 9 10 9 14 11 12 11 36 12 19 13 14 13 15 13 39 16 17 16 18 16 21 18 22 19 20 19 21 22 23 22 24 25 26 25 27 25 29 26 31 28 29 28 30 28 38 31 32 31 33 33 34 34 35 34 36 37 38 37 40 37 41 -0.019117233 -1067.933252685037 -0.78529 -0.05646 -0.84175 0.33185 0.24473 0.57658 -1.51157 -0.13486 -1.64643 1.93694 4.92331 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.1919,.8668,1.4148;-2.0309,-2.1575,-.8761;4.1882,-2.009,-.8746;-.5004,-2.8084,-1.0145;.0899,-2.06,-1.2399;1.4542,.6599,.9417;1.6669,1.5098,.5142;-.2981,-2.9902,-.0754;.5059,.7366,1.1955;-2.8894,-1.6784,-.7326;-3.5307,-2.1073,-1.3074;3.3551,-2.4739,-.7528;3.1157,-2.31,.1883;-1.8721,.7693,-1.2744;-2.3331,-.0952,-1.1804;-1.0266,.5516,-1.6788;-.0256,-3.0113,1.7143;-.163,-3.8843,2.0949;-.8295,-2.4841,1.9504;2.514,-1.834,1.7682;2.2773,-.9162,1.5512;1.6504,-2.2847,1.8249;-2.2533,-1.5561,2.1338;-1.9126,-.6456,2.0109;-2.6787,-1.7448,1.2833;1.6021,2.9946,-.6013;1.6491,2.5199,-1.4661;2.298,3.6591,-.6239;-1.0433,3.7789,-.7831;-.0878,3.5756,-.7154;-1.435,2.9557,-1.0978;1.5107,1.5544,-2.8805;.5947,1.7244,-3.1254;1.4884,.6666,-2.4624;1.3375,-.7739,-1.4487;1.3044,-.2949,-.5921;2.1135,-1.3708,-1.3468;-1.8179,3.4798,1.8359;-1.558,3.6802,.9094;-1.4327,.8409,.4629;-2.7802,3.4844,1.8177;-1.4311,1.7803,1.6958; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1290.9831701812 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.231e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.1919,.8668,1.4148;-2.0309,-2.1575,-.8761;4.1882,-2.009,-.8746;-.5004,-2.8084,-1.0145;.0899,-2.06,-1.2399;1.4542,.6599,.9417;1.6669,1.5098,.5142;-.2981,-2.9902,-.0754;.5059,.7366,1.1955;-2.8894,-1.6784,-.7326;-3.5307,-2.1073,-1.3074;3.3551,-2.4739,-.7528;3.1157,-2.31,.1883;-1.8721,.7693,-1.2744;-2.3331,-.0952,-1.1804;-1.0266,.5516,-1.6788;-.0256,-3.0113,1.7143;-.163,-3.8843,2.0949;-.8295,-2.4841,1.9504;2.514,-1.834,1.7682;2.2773,-.9162,1.5512;1.6504,-2.2847,1.8249;-2.2533,-1.5561,2.1338;-1.9126,-.6456,2.0109;-2.6787,-1.7448,1.2833;1.6021,2.9946,-.6013;1.6491,2.5199,-1.4661;2.298,3.6591,-.6239;-1.0433,3.7789,-.7831;-.0878,3.5756,-.7154;-1.435,2.9557,-1.0978;1.5107,1.5544,-2.8805;.5947,1.7244,-3.1254;1.4884,.6666,-2.4624;1.3375,-.7739,-1.4487;1.3044,-.2949,-.5921;2.1135,-1.3708,-1.3468;-1.8179,3.4798,1.8359;-1.558,3.6802,.9094;-1.4327,.8409,.4629;-2.7802,3.4844,1.8177;-1.4311,1.7803,1.6958; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3014 GEPOL Volume 1611.4896 GEPOL Surface-area 1255.6932 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04927298 1290.98317018 -2359.03244316 -4045.89257205 1686.86012888 -0.10281600 -2129.32674196 1061.27746898 2.00638080 70.000020282853 70.000020282853 140.000040565705 -70.147631754976 -6.263355840394 -76.410987595370 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.9144 24.3218 24.4964 24.6573 25.0597 25.1096 25.1428 25.3871 25.4705 25.5662 25.9670 26.0610 26.4554 26.6103 26.9105 27.0401 27.4116 27.5345 27.6736 27.9559 28.0948 28.4270 28.5441 28.6256 29.3143 29.5007 29.7047 29.7845 30.0199 30.3136 30.6917 30.8738 31.1319 31.2050 31.3209 31.6536 31.8058 31.9029 32.3919 32.8537 33.2024 33.2532 33.3370 33.5002 33.5817 33.9850 34.1080 34.3365 34.7798 35.3384 35.7903 36.6645 37.3193 37.5180 37.8452 38.4035 39.0257 39.3814 39.7794 40.7096 40.8851 46.2584 46.9268 47.2457 47.8696 48.1082 48.1529 48.1875 48.2324 48.3109 48.3121 48.3832 48.4008 48.4477 48.5110 48.5176 48.5540 48.5868 48.6368 48.6486 48.7004 48.7489 48.8062 48.8131 48.8446 48.8828 48.9134 49.0171 49.0494 49.0893 49.1426 49.2037 49.2625 49.3038 49.4428 49.5100 49.7974 50.0258 50.3817 50.6589 50.9797 51.5983 51.8549 52.7900 53.0634 53.1606 53.2168 53.4984 53.8866 53.9244 54.1328 54.3964 54.5728 54.7147 55.3343 55.5159 56.8267 67.5586 67.9198 68.0995 68.4600 68.5659 69.0951 69.2691 69.6261 69.6779 70.0753 70.1752 70.5706 71.2338 71.8034 73.8913 74.1615 74.3538 74.3916 74.5462 74.6071 74.8729 75.0262 75.2368 75.3663 75.4772 75.6073 75.6356 75.8656 686.7312 687.6690 689.2746 691.1361 691.7097 692.7574 693.9461 694.4021 694.6749 695.2324 695.5601 696.3969 696.9882 697.3317 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.932125 0.467456 0.457843 -0.948299 0.454804 -0.936883 0.459272 0.451813 0.463736 -0.908050 0.465318 -0.915493 0.455725 -0.911470 0.468000 0.456598 -0.898044 0.468303 0.468286 -0.939959 0.456494 0.455241 -0.929219 0.461809 0.448363 -0.896636 0.468495 0.470144 -0.922108 0.458564 0.451237 -0.909854 0.463560 0.466595 -0.928823 0.456451 0.459697 -0.911968 0.457048 0.456825 0.458971 0.462282 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9321 0.5325 0.5422 8.9483 0.5452 8.9369 0.5407 0.5482 0.5363 8.9080 0.5347 8.9155 0.5443 8.9115 0.5320 0.5434 8.8980 0.5317 0.5317 8.9400 0.5435 0.5448 8.9292 0.5382 0.5516 8.8966 0.5315 0.5299 8.9221 0.5414 0.5488 8.9099 0.5364 0.5334 8.9288 0.5435 0.5403 8.9120 0.5430 0.5432 0.5410 0.5377 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9321 0.4675 0.4578 -0.9483 0.4548 -0.9369 0.4593 0.4518 0.4637 -0.9080 0.4653 -0.9155 0.4557 -0.9115 0.4680 0.4566 -0.8980 0.4683 0.4683 -0.9400 0.4565 0.4552 -0.9292 0.4618 0.4484 -0.8966 0.4685 0.4701 -0.9221 0.4586 0.4512 -0.9099 0.4636 0.4666 -0.9288 0.4565 0.4597 -0.9120 0.4570 0.4568 0.4590 0.4623 1.6591 0.8075 0.7748 1.5959 0.8179 1.6410 0.8108 0.8201 0.8099 1.6691 0.7690 1.6253 0.8206 1.6467 0.8064 0.7854 1.6874 0.7650 0.8076 1.6052 0.8105 0.8143 1.6203 0.8092 0.8143 1.6918 0.8048 0.7644 1.6197 0.8144 0.7996 1.6408 0.7710 0.8057 1.6621 0.8176 0.8161 1.6321 0.8178 0.8164 0.7738 0.8152 1.6591 0.8075 0.7748 1.5959 0.8179 1.6410 0.8108 0.8201 0.8099 1.6691 0.7690 1.6253 0.8206 1.6467 0.8064 0.7854 1.6874 0.7650 0.8076 1.6052 0.8105 0.8143 1.6203 0.8092 0.8143 1.6918 0.8048 0.7644 1.6197 0.8144 0.7996 1.6408 0.7710 0.8057 1.6621 0.8176 0.8161 1.6321 0.8178 0.8164 0.7738 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1577 0.1331 0.6560 0.6507 0.1814 0.6202 0.7761 0.6798 0.6837 0.1375 0.6853 0.6512 0.1019 0.1481 0.1212 0.1350 0.7666 0.1537 0.6585 0.1594 0.1607 0.6499 0.7592 0.1507 0.7638 0.6289 0.1207 0.1753 0.7051 0.6944 0.6780 0.7232 0.6327 0.7624 0.1375 0.1676 0.6769 0.7490 0.1537 0.7676 0.6650 0.1401 0.6585 0.6545 0.6631 0.7749 0.1633 0 8 0 23 0 39 0 41 1 3 1 9 2 11 3 4 3 7 4 34 5 6 5 8 5 20 5 35 6 25 7 16 9 10 9 14 11 12 11 36 12 19 13 14 13 15 13 39 16 17 16 18 16 21 18 22 19 20 19 21 22 23 22 24 25 26 25 27 25 29 26 31 28 29 28 30 28 38 31 32 31 33 33 34 34 35 34 36 37 38 37 40 37 41 -0.019099981 -1067.933359571997 -0.78637 -0.05825 -0.84462 0.32862 0.23970 0.56832 -1.50259 -0.13411 -1.63670 1.92747 4.89925 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.1914,.8667,1.4167;-2.0285,-2.1534,-.8897;4.1889,-2.0017,-.873;-.5013,-2.816,-1.0165;.0889,-2.0677,-1.2388;1.4566,.6621,.9437;1.6652,1.5118,.5122;-.2996,-2.9957,-.0767;.5081,.738,1.197;-2.8896,-1.6837,-.7363;-3.5293,-2.1094,-1.3158;3.358,-2.4718,-.7507;3.1191,-2.3101,.191;-1.8763,.7713,-1.2737;-2.3321,-.097,-1.183;-1.0288,.5615,-1.6831;-.0263,-3.0142,1.7142;-.164,-3.8862,2.0975;-.8297,-2.4869,1.9505;2.5135,-1.8356,1.7732;2.2778,-.9171,1.5563;1.6489,-2.285,1.8283;-2.2544,-1.558,2.1333;-1.9145,-.6471,2.0111;-2.6774,-1.7451,1.2812;1.6051,2.9927,-.605;1.6484,2.5202,-1.4711;2.3013,3.6566,-.6305;-1.0433,3.781,-.7818;-.0883,3.5743,-.7171;-1.4374,2.9583,-1.0955;1.5023,1.552,-2.8841;.5849,1.7199,-3.1241;1.4838,.6661,-2.4607;1.3393,-.7711,-1.4455;1.3056,-.2921,-.5887;2.1157,-1.3689,-1.3435;-1.8125,3.4837,1.8386;-1.5539,3.683,.9108;-1.4333,.8415,.4655;-2.7753,3.4905,1.825;-1.4299,1.7805,1.6965; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1290.2645186870 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.230e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.1914,.8667,1.4167;-2.0285,-2.1534,-.8897;4.1889,-2.0017,-.873;-.5013,-2.816,-1.0165;.0889,-2.0677,-1.2388;1.4566,.6621,.9437;1.6652,1.5118,.5122;-.2996,-2.9957,-.0767;.5081,.738,1.197;-2.8896,-1.6837,-.7363;-3.5293,-2.1094,-1.3158;3.358,-2.4718,-.7507;3.1191,-2.3101,.191;-1.8763,.7713,-1.2737;-2.3321,-.097,-1.183;-1.0288,.5615,-1.6831;-.0263,-3.0142,1.7142;-.164,-3.8862,2.0975;-.8297,-2.4869,1.9505;2.5135,-1.8356,1.7732;2.2778,-.9171,1.5563;1.6489,-2.285,1.8283;-2.2544,-1.558,2.1333;-1.9145,-.6471,2.0111;-2.6774,-1.7451,1.2812;1.6051,2.9927,-.605;1.6484,2.5202,-1.4711;2.3013,3.6566,-.6305;-1.0433,3.781,-.7818;-.0883,3.5743,-.7171;-1.4374,2.9583,-1.0955;1.5023,1.552,-2.8841;.5849,1.7199,-3.1241;1.4838,.6661,-2.4607;1.3393,-.7711,-1.4455;1.3056,-.2921,-.5887;2.1157,-1.3689,-1.3435;-1.8125,3.4837,1.8386;-1.5539,3.683,.9108;-1.4333,.8415,.4655;-2.7753,3.4905,1.825;-1.4299,1.7805,1.6965; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3020 GEPOL Volume 1612.3025 GEPOL Surface-area 1256.8239 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04914528 1290.26451869 -2358.31366397 -4044.43806757 1686.12440360 -0.10319573 -2129.30224687 1061.25310159 2.00640379 70.000022648434 70.000022648434 140.000045296868 -70.144749643210 -6.262887527211 -76.407637170421 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9319 0.5326 0.5421 8.9474 0.5456 8.9368 0.5408 0.5482 0.5365 8.9080 0.5347 8.9151 0.5444 8.9110 0.5323 0.5435 8.8978 0.5317 0.5318 8.9397 0.5437 0.5449 8.9289 0.5383 0.5517 8.8965 0.5316 0.5298 8.9217 0.5415 0.5487 8.9102 0.5364 0.5335 8.9288 0.5438 0.5405 8.9120 0.5430 0.5433 0.5412 0.5379 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9319 0.4674 0.4579 -0.9474 0.4544 -0.9368 0.4592 0.4518 0.4635 -0.9080 0.4653 -0.9151 0.4556 -0.9110 0.4677 0.4565 -0.8978 0.4683 0.4682 -0.9397 0.4563 0.4551 -0.9289 0.4617 0.4483 -0.8965 0.4684 0.4702 -0.9217 0.4585 0.4513 -0.9102 0.4636 0.4665 -0.9288 0.4562 0.4595 -0.9120 0.4570 0.4567 0.4588 0.4621 1.6592 0.8075 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0.1348 0.7666 0.1533 0.6591 0.1594 0.1602 0.6504 0.7592 0.1504 0.7638 0.6292 0.1207 0.1751 0.7056 0.6945 0.6784 0.7235 0.6330 0.7624 0.1370 0.1675 0.6775 0.7490 0.1538 0.7675 0.6644 0.1408 0.6586 0.6546 0.6630 0.7750 0.1630 0 8 0 23 0 39 0 41 1 3 1 9 2 11 3 4 3 7 4 34 5 6 5 8 5 20 5 35 6 25 7 16 9 10 9 14 11 12 11 36 12 19 13 14 13 15 13 39 16 17 16 18 16 21 18 22 19 20 19 21 22 23 22 24 25 26 25 27 25 29 26 31 28 29 28 30 28 38 31 32 31 33 33 34 34 35 34 36 37 38 37 40 37 41 -0.019078176 -1067.933409296767 -0.78626 -0.05984 -0.84610 0.35024 0.23499 0.58523 -1.51542 -0.13348 -1.64891 1.94352 4.94004 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.1911,.867,1.4174;-2.0288,-2.1576,-.8936;4.1904,-1.9961,-.8695;-.5013,-2.8227,-1.0181;.0881,-2.0742,-1.2402;1.4584,.6649,.9446;1.6661,1.5147,.5123;-.2983,-3.0012,-.0784;.5102,.7414,1.1984;-2.8884,-1.6842,-.7443;-3.5278,-2.1101,-1.3238;3.3604,-2.468,-.7486;3.1207,-2.3079,.193;-1.877,.7746,-1.2756;-2.3334,-.0929,-1.1828;-1.0303,.5639,-1.6847;-.0261,-3.0166,1.7138;-.1642,-3.8881,2.0983;-.8301,-2.4898,1.949;2.5132,-1.836,1.7782;2.2769,-.918,1.5607;1.649,-2.2863,1.8311;-2.2554,-1.5598,2.1311;-1.9156,-.6488,2.0099;-2.6785,-1.7454,1.2787;1.6069,2.9908,-.6083;1.6486,2.5175,-1.4738;2.3042,3.6537,-.6362;-1.0431,3.7813,-.7826;-.0887,3.5739,-.7161;-1.4375,2.9577,-1.0936;1.4925,1.5486,-2.8857;.5743,1.7209,-3.1199;1.4728,.6628,-2.462;1.3409,-.7692,-1.4418;1.3075,-.2898,-.5852;2.1181,-1.3659,-1.3402;-1.8063,3.4875,1.84;-1.5504,3.6859,.9113;-1.4351,.8427,.4666;-2.769,3.4962,1.8306;-1.4283,1.7808,1.6978; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.9040650901 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.235e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.1911,.867,1.4174;-2.0288,-2.1576,-.8936;4.1904,-1.9961,-.8695;-.5013,-2.8227,-1.0181;.0881,-2.0742,-1.2402;1.4584,.6649,.9446;1.6661,1.5147,.5123;-.2983,-3.0012,-.0784;.5102,.7414,1.1984;-2.8884,-1.6842,-.7443;-3.5278,-2.1101,-1.3238;3.3604,-2.468,-.7486;3.1207,-2.3079,.193;-1.877,.7746,-1.2756;-2.3334,-.0929,-1.1828;-1.0303,.5639,-1.6847;-.0261,-3.0166,1.7138;-.1642,-3.8881,2.0983;-.8301,-2.4898,1.949;2.5132,-1.836,1.7782;2.2769,-.918,1.5607;1.649,-2.2863,1.8311;-2.2554,-1.5598,2.1311;-1.9156,-.6488,2.0099;-2.6785,-1.7454,1.2787;1.6069,2.9908,-.6083;1.6486,2.5175,-1.4738;2.3042,3.6537,-.6362;-1.0431,3.7813,-.7826;-.0887,3.5739,-.7161;-1.4375,2.9577,-1.0936;1.4925,1.5486,-2.8857;.5743,1.7209,-3.1199;1.4728,.6628,-2.462;1.3409,-.7692,-1.4418;1.3075,-.2898,-.5852;2.1181,-1.3659,-1.3402;-1.8063,3.4875,1.84;-1.5504,3.6859,.9113;-1.4351,.8427,.4666;-2.769,3.4962,1.8306;-1.4283,1.7808,1.6978; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3022 GEPOL Volume 1612.7068 GEPOL Surface-area 1257.3234 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04903892 1289.90406509 -2357.95310401 -4043.72084619 1685.76774218 -0.10312221 -2129.30964779 1061.26060888 2.00639657 70.000022071400 70.000022071400 140.000044142800 -70.145241628380 -6.262694714652 -76.407936343032 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9314 0.5327 0.5420 8.9467 0.5459 8.9369 0.5407 0.5482 0.5366 8.9081 0.5347 8.9148 0.5445 8.9115 0.5322 0.5435 8.8977 0.5317 0.5318 8.9396 0.5438 0.5449 8.9286 0.5383 0.5518 8.8964 0.5317 0.5298 8.9216 0.5416 0.5486 8.9104 0.5365 0.5334 8.9293 0.5439 0.5406 8.9123 0.5430 0.5433 0.5412 0.5380 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9314 0.4673 0.4580 -0.9467 0.4541 -0.9369 0.4593 0.4518 0.4634 -0.9081 0.4653 -0.9148 0.4555 -0.9115 0.4678 0.4565 -0.8977 0.4683 0.4682 -0.9396 0.4562 0.4551 -0.9286 0.4617 0.4482 -0.8964 0.4683 0.4702 -0.9216 0.4584 0.4514 -0.9104 0.4635 0.4666 -0.9293 0.4561 0.4594 -0.9123 0.4570 0.4567 0.4588 0.4620 1.6596 0.8076 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0.1347 0.7667 0.1531 0.6596 0.1594 0.1598 0.6505 0.7590 0.1497 0.7639 0.6297 0.1206 0.1747 0.7062 0.6946 0.6787 0.7241 0.6332 0.7624 0.1366 0.1675 0.6779 0.7488 0.1537 0.7674 0.6639 0.1412 0.6585 0.6546 0.6630 0.7750 0.1625 0 8 0 23 0 39 0 41 1 3 1 9 2 11 3 4 3 7 4 34 5 6 5 8 5 20 5 35 6 25 7 16 9 10 9 14 11 12 11 36 12 19 13 14 13 15 13 39 16 17 16 18 16 21 18 22 19 20 19 21 22 23 22 24 25 26 25 27 25 29 26 31 28 29 28 30 28 38 31 32 31 33 33 34 34 35 34 36 37 38 37 40 37 41 -0.019065094 -1067.933443509670 -0.79562 -0.06061 -0.85623 0.35200 0.22856 0.58056 -1.50038 -0.13059 -1.63098 1.93139 4.90920 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.191,.8681,1.4199;-2.0283,-2.1647,-.9042;4.1933,-1.9819,-.8611;-.4999,-2.837,-1.0231;.0871,-2.0866,-1.2418;1.4625,.6715,.9483;1.6678,1.5197,.5115;-.2996,-3.0144,-.0827;.5143,.7473,1.201;-2.886,-1.687,-.7595;-3.5241,-2.1104,-1.3421;3.3661,-2.4586,-.7427;3.1251,-2.3031,.1987;-1.8814,.779,-1.2767;-2.3331,-.0906,-1.1881;-1.0357,.5751,-1.6879;-.026,-3.0222,1.7112;-.1644,-3.8917,2.0997;-.8297,-2.4948,1.945;2.5122,-1.8371,1.789;2.2769,-.9195,1.5714;1.6478,-2.2878,1.8378;-2.2581,-1.5638,2.1257;-1.9187,-.6527,2.0064;-2.6806,-1.7481,1.2729;1.6099,2.9861,-.6155;1.6431,2.5135,-1.4818;2.31,3.646,-.6488;-1.043,3.7847,-.7787;-.0888,3.5758,-.7185;-1.4406,2.962,-1.0877;1.4716,1.5406,-2.8902;.5519,1.712,-3.1197;1.455,.6566,-2.4619;1.3431,-.7653,-1.4332;1.3113,-.2859,-.5766;2.1202,-1.3615,-1.3327;-1.7925,3.4951,1.8462;-1.5397,3.6922,.9167;-1.4343,.8459,.4691;-2.7547,3.5094,1.8421;-1.4243,1.7823,1.7012; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.0838303716 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.246e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.191,.8681,1.4199;-2.0283,-2.1647,-.9042;4.1933,-1.9819,-.8611;-.4999,-2.837,-1.0231;.0871,-2.0866,-1.2418;1.4625,.6715,.9483;1.6678,1.5197,.5115;-.2996,-3.0144,-.0827;.5143,.7473,1.201;-2.886,-1.687,-.7595;-3.5241,-2.1104,-1.3421;3.3661,-2.4586,-.7427;3.1251,-2.3031,.1987;-1.8814,.779,-1.2767;-2.3331,-.0906,-1.1881;-1.0357,.5751,-1.6879;-.026,-3.0222,1.7112;-.1644,-3.8917,2.0997;-.8297,-2.4948,1.945;2.5122,-1.8371,1.789;2.2769,-.9195,1.5714;1.6478,-2.2878,1.8378;-2.2581,-1.5638,2.1257;-1.9187,-.6527,2.0064;-2.6806,-1.7481,1.2729;1.6099,2.9861,-.6155;1.6431,2.5135,-1.4818;2.31,3.646,-.6488;-1.043,3.7847,-.7787;-.0888,3.5758,-.7185;-1.4406,2.962,-1.0877;1.4716,1.5406,-2.8902;.5519,1.712,-3.1197;1.455,.6566,-2.4619;1.3431,-.7653,-1.4332;1.3113,-.2859,-.5766;2.1202,-1.3615,-1.3327;-1.7925,3.4951,1.8462;-1.5397,3.6922,.9167;-1.4343,.8459,.4691;-2.7547,3.5094,1.8421;-1.4243,1.7823,1.7012; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3023 GEPOL Volume 1613.4982 GEPOL Surface-area 1258.3086 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.7668 0.1528 0.6606 0.1592 0.1589 0.6511 0.7589 0.1487 0.7639 0.6305 0.1206 0.1739 0.7073 0.6948 0.6793 0.7250 0.6334 0.7624 0.1358 0.1674 0.6787 0.7487 0.1538 0.7672 0.6630 0.1420 0.6586 0.6549 0.6630 0.7751 0.1618 0 8 0 23 0 39 0 41 1 3 1 9 2 11 3 4 3 7 4 34 5 6 5 8 5 35 6 25 7 16 9 10 9 14 11 12 11 36 12 19 13 14 13 15 13 39 16 17 16 18 16 21 18 22 19 20 19 21 22 23 22 24 25 26 25 27 25 29 26 31 28 29 28 30 28 38 31 32 31 33 33 34 34 35 34 36 37 38 37 40 37 41 -0.019033409 -1067.933490543074 -0.80556 -0.06169 -0.86724 0.36275 0.21901 0.58176 -1.50063 -0.12813 -1.62876 1.93479 4.91784 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.1905,.8701,1.42;-2.0267,-2.1643,-.91;4.1961,-1.9764,-.8558;-.4983,-2.841,-1.0251;.0885,-2.0907,-1.2446;1.4635,.6744,.9496;1.6692,1.5215,.5114;-.2994,-3.0191,-.0846;.5154,.7486,1.202;-2.8848,-1.6878,-.7652;-3.5219,-2.1105,-1.3494;3.3693,-2.4535,-.7379;3.1278,-2.2988,.2033;-1.8832,.7791,-1.2766;-2.3354,-.0899,-1.1882;-1.038,.5738,-1.687;-.026,-3.0239,1.709;-.1636,-3.8936,2.0971;-.8302,-2.4971,1.9418;2.5111,-1.8366,1.7937;2.2773,-.9189,1.5767;1.6469,-2.2874,1.8406;-2.2587,-1.5647,2.1216;-1.9187,-.6539,2.0032;-2.6815,-1.7504,1.2696;1.6083,2.9845,-.6203;1.6398,2.5075,-1.4843;2.3103,3.642,-.655;-1.0427,3.7886,-.7769;-.0889,3.5795,-.7152;-1.4413,2.966,-1.0846;1.4638,1.5349,-2.8925;.5449,1.7068,-3.1241;1.4465,.652,-2.4622;1.3402,-.7668,-1.4295;1.3089,-.285,-.5742;2.1198,-1.3592,-1.3293;-1.7846,3.4983,1.8508;-1.5343,3.6947,.9208;-1.4352,.8472,.4697;-2.7466,3.5141,1.8476;-1.4226,1.7842,1.7025; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.9562903990 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.249e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.1905,.8701,1.42;-2.0267,-2.1643,-.91;4.1961,-1.9764,-.8558;-.4983,-2.841,-1.0251;.0885,-2.0907,-1.2446;1.4635,.6744,.9496;1.6692,1.5215,.5114;-.2994,-3.0191,-.0846;.5154,.7486,1.202;-2.8848,-1.6878,-.7652;-3.5219,-2.1105,-1.3494;3.3693,-2.4535,-.7379;3.1278,-2.2988,.2033;-1.8832,.7791,-1.2766;-2.3354,-.0899,-1.1882;-1.038,.5738,-1.687;-.026,-3.0239,1.709;-.1636,-3.8936,2.0971;-.8302,-2.4971,1.9418;2.5111,-1.8366,1.7937;2.2773,-.9189,1.5767;1.6469,-2.2874,1.8406;-2.2587,-1.5647,2.1216;-1.9187,-.6539,2.0032;-2.6815,-1.7504,1.2696;1.6083,2.9845,-.6203;1.6398,2.5075,-1.4843;2.3103,3.642,-.655;-1.0427,3.7886,-.7769;-.0889,3.5795,-.7152;-1.4413,2.966,-1.0846;1.4638,1.5349,-2.8925;.5449,1.7068,-3.1241;1.4465,.652,-2.4622;1.3402,-.7668,-1.4295;1.3089,-.285,-.5742;2.1198,-1.3592,-1.3293;-1.7846,3.4983,1.8508;-1.5343,3.6947,.9208;-1.4352,.8472,.4697;-2.7466,3.5141,1.8476;-1.4226,1.7842,1.7025; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3027 GEPOL Volume 1613.4460 GEPOL Surface-area 1258.1790 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04868316 1288.95629040 -2357.00497355 -4041.82951066 1684.82453710 -0.10309867 -2129.32119277 1061.27250961 2.00638495 70.000016681502 70.000016681502 140.000033363003 -70.146735772207 -6.262275802146 -76.409011574353 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9309 0.5330 0.5418 8.9456 0.5464 8.9371 0.5406 0.5481 0.5370 8.9079 0.5348 8.9143 0.5447 8.9118 0.5324 0.5438 8.8974 0.5316 0.5319 8.9390 0.5441 0.5449 8.9277 0.5384 0.5518 8.8963 0.5319 0.5299 8.9210 0.5416 0.5485 8.9111 0.5364 0.5330 8.9297 0.5443 0.5406 8.9125 0.5431 0.5434 0.5413 0.5382 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9309 0.4670 0.4582 -0.9456 0.4536 -0.9371 0.4594 0.4519 0.4630 -0.9079 0.4652 -0.9143 0.4553 -0.9118 0.4676 0.4562 -0.8974 0.4684 0.4681 -0.9390 0.4559 0.4551 -0.9277 0.4616 0.4482 -0.8963 0.4681 0.4701 -0.9210 0.4584 0.4515 -0.9111 0.4636 0.4670 -0.9297 0.4557 0.4594 -0.9125 0.4569 0.4566 0.4587 0.4618 1.6597 0.8080 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0.7668 0.1528 0.6609 0.1589 0.1587 0.6512 0.7590 0.1486 0.7638 0.6308 0.1206 0.1736 0.7077 0.6948 0.6796 0.7253 0.6334 0.7624 0.1357 0.1674 0.6787 0.7489 0.1537 0.7672 0.6626 0.1421 0.6586 0.6551 0.6633 0.7752 0.1617 0 8 0 23 0 39 0 41 1 3 1 9 2 11 3 4 3 7 4 34 5 6 5 8 5 35 6 25 7 16 9 10 9 14 11 12 11 36 12 19 13 14 13 15 13 39 16 17 16 18 16 21 18 22 19 20 19 21 22 23 22 24 25 26 25 27 25 29 26 31 28 29 28 30 28 38 31 32 31 33 33 34 34 35 34 36 37 38 37 40 37 41 -0.019026095 -1067.933510333767 -0.80547 -0.06158 -0.86705 0.35921 0.21705 0.57626 -1.50117 -0.12781 -1.62898 1.93324 4.91391 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.1905,.8701,1.42;-2.0267,-2.1643,-.91;4.1961,-1.9764,-.8558;-.4983,-2.841,-1.0251;.0885,-2.0907,-1.2446;1.4635,.6744,.9496;1.6692,1.5215,.5114;-.2994,-3.0191,-.0846;.5154,.7486,1.202;-2.8848,-1.6878,-.7652;-3.5219,-2.1105,-1.3494;3.3693,-2.4535,-.7379;3.1278,-2.2988,.2033;-1.8832,.7791,-1.2766;-2.3354,-.0899,-1.1882;-1.038,.5738,-1.687;-.026,-3.0239,1.709;-.1636,-3.8936,2.0971;-.8302,-2.4971,1.9418;2.5111,-1.8366,1.7937;2.2773,-.9189,1.5767;1.6469,-2.2874,1.8406;-2.2587,-1.5647,2.1216;-1.9187,-.6539,2.0032;-2.6815,-1.7504,1.2696;1.6083,2.9845,-.6203;1.6398,2.5075,-1.4843;2.3103,3.642,-.655;-1.0427,3.7886,-.7769;-.0889,3.5795,-.7152;-1.4413,2.966,-1.0846;1.4638,1.5349,-2.8925;.5449,1.7068,-3.1241;1.4465,.652,-2.4622;1.3402,-.7668,-1.4295;1.3089,-.285,-.5742;2.1198,-1.3592,-1.3293;-1.7846,3.4983,1.8508;-1.5343,3.6947,.9208;-1.4352,.8472,.4697;-2.7466,3.5141,1.8476;-1.4226,1.7842,1.7025; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.9562903990 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.249e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.1905,.8701,1.42;-2.0267,-2.1643,-.91;4.1961,-1.9764,-.8558;-.4983,-2.841,-1.0251;.0885,-2.0907,-1.2446;1.4635,.6744,.9496;1.6692,1.5215,.5114;-.2994,-3.0191,-.0846;.5154,.7486,1.202;-2.8848,-1.6878,-.7652;-3.5219,-2.1105,-1.3494;3.3693,-2.4535,-.7379;3.1278,-2.2988,.2033;-1.8832,.7791,-1.2766;-2.3354,-.0899,-1.1882;-1.038,.5738,-1.687;-.026,-3.0239,1.709;-.1636,-3.8936,2.0971;-.8302,-2.4971,1.9418;2.5111,-1.8366,1.7937;2.2773,-.9189,1.5767;1.6469,-2.2874,1.8406;-2.2587,-1.5647,2.1216;-1.9187,-.6539,2.0032;-2.6815,-1.7504,1.2696;1.6083,2.9845,-.6203;1.6398,2.5075,-1.4843;2.3103,3.642,-.655;-1.0427,3.7886,-.7769;-.0889,3.5795,-.7152;-1.4413,2.966,-1.0846;1.4638,1.5349,-2.8925;.5449,1.7068,-3.1241;1.4465,.652,-2.4622;1.3402,-.7668,-1.4295;1.3089,-.285,-.5742;2.1198,-1.3592,-1.3293;-1.7846,3.4983,1.8508;-1.5343,3.6947,.9208;-1.4352,.8472,.4697;-2.7466,3.5141,1.8476;-1.4226,1.7842,1.7025; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3027 GEPOL Volume 1613.4460 GEPOL Surface-area 1258.1790 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04866071 1288.95629040 -2357.00495111 -4041.82817573 1684.82322462 -0.10309832 -2129.31950926 1061.27084855 2.00638651 70.000016680389 70.000016680389 140.000033360779 -70.146692194897 -6.262274342673 -76.408966537570 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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